N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride

C41H46ClN5O3 — CID 155539007

About N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride

N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride (PubChem CID 155539007) has the molecular formula C41H46ClN5O3 and a molecular weight of 692.30 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride
• PubChem CID: 155539007
• Molecular Formula: C41H46ClN5O3
• Molecular Weight: 692.30 g/mol
• Exact Mass: 691.33
• IUPAC Name: N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccccc3)nn2)ccc2ccccc12.Cl
• InChI: InChI=1S/C41H45N5O3.ClH/c1-29(2)23-25-48-37-21-19-30-12-6-8-17-35(30)39(37)40-36-18-9-7-13-31(36)20-22-38(40)49-28-34-27-46(45-44-34)26-33(16-10-11-24-42)43-41(47)32-14-4-3-5-15-32;/h3-9,12-15,17-22,27,29,33H,10-11,16,23-26,28,42H2,1-2H3,(H,43,47);1H/t33-;/m1./s1
• InChIKey: UGVXEOFQJPRFCD-MGDILKBHSA-N
• XLogP: 8.60
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.30
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride?

The IUPAC name of N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride (CID 155539007) is N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride.

What is the SMILES notation for N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride?

The canonical SMILES for N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccccc3)nn2)ccc2ccccc12.Cl.

What is the InChIKey of N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride?

The InChIKey is UGVXEOFQJPRFCD-MGDILKBHSA-N. The full InChI is InChI=1S/C41H45N5O3.ClH/c1-29(2)23-25-48-37-21-19-30-12-6-8-17-35(30)39(37)40-36-18-9-7-13-31(36)20-22-38(40)49-28-34-27-46(45-44-34)26-33(16-10-11-24-42)43-41(47)32-14-4-3-5-15-32;/h3-9,12-15,17-22,27,29,33H,10-11,16,23-26,28,42H2,1-2H3,(H,43,47);1H/t33-;/m1./s1.

What are the key properties of N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride?

N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride has a molecular weight of 692.30 g/mol, XLogP of 8.60, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 155539007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).